2-{[3-(dimethylamino)propyl]amino}pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 49768
• Molecular Formular: C11H18ClN3O2
• Molecular Mass: 259.73252
• Monoisotopic Mass: 259.10875451
• SMILES: c1(C(=O)O)c(nccc1)NCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNc1ncccc1C(=O)O)C.Cl
• InChI: InChI=1S/C11H17N3O2.ClH/c1-14(2)8-4-7-13-10-9(11(15)16)5-3-6-12-10;/h3,5-6H,4,7-8H2,1-2H3,(H,12,13)(H,15,16);1H
• InChIKey: LMDPOPNTUIBIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(dimethylamino)propyl]amino}pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-{[3-(dimethylamino)propyl]amino}pyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-{[3-(Dimethylamino)propyl]amino}nicotinic acid hydrochloride

Database IDs

• MDL Number: MFCD13562665
• PubChem SID: 162054531
• PubChem CID: 56832161

CALCULATED PROPERTIES

• Acid pKa: 2.507943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5841622
• LogD (pH = 7.4): -1.5972888
• Log P: -1.5474211
• Molar Refractivity: 64.5491 cm^3
• Polarizability: 23.64245 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false